GENERAL INFO

Title: 000118574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1033.26802592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6320 -0.1985 -1.6096 2.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8841 -77.7273 -84.1158 10.0648 -5.5532 3.5769

JOB |

Energies

Energy Value Units
SCF Done: -1033.26803525 Eh
Zero-point correction 0.161143 Eh
Thermal correction to Energy 0.174279 Eh
Thermal correction to Enthalpy 0.175223 Eh
Thermal correction to Gibbs Free Energy 0.120765 Eh
Sum of electronic and zero-point Energies -1033.106893 Eh
Sum of electronic and thermal Energies -1033.093756 Eh
Sum of electronic and thermal Enthalpies -1033.092812 Eh
Sum of electronic and thermal Free Energies -1033.147270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7157 -0.3358 1.4956 2.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8627 -72.2772 -85.0519 -8.6088 6.1350 2.9267

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